2-(4-ethynylpyrazol-1-yl)pyrimidine

C9H6N4 — CID 122241036

IUPAC2-(4-ethynylpyrazol-1-yl)pyrimidine
SMILESC#Cc1cnn(-c2ncccn2)c1
InChIInChI=1S/C9H6N4/c1-2-8-6-12-13(7-8)9-10-4-3-5-11-9/h1,3-7H
InChIKeyBPSVMFWUAVECOX-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.64
Rot. Bonds1

About 2-(4-ethynylpyrazol-1-yl)pyrimidine

2-(4-ethynylpyrazol-1-yl)pyrimidine (PubChem CID 122241036) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-(4-ethynylpyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-ethynylpyrazol-1-yl)pyrimidine
PubChem CID122241036
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name2-(4-ethynylpyrazol-1-yl)pyrimidine
SMILESC#Cc1cnn(-c2ncccn2)c1
InChIInChI=1S/C9H6N4/c1-2-8-6-12-13(7-8)9-10-4-3-5-11-9/h1,3-7H
InChIKeyBPSVMFWUAVECOX-UHFFFAOYSA-N
XLogP0.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylpyrazol-1-yl)pyrimidine?
The IUPAC name of 2-(4-ethynylpyrazol-1-yl)pyrimidine (CID 122241036) is 2-(4-ethynylpyrazol-1-yl)pyrimidine.
What is the SMILES notation for 2-(4-ethynylpyrazol-1-yl)pyrimidine?
The canonical SMILES for 2-(4-ethynylpyrazol-1-yl)pyrimidine is C#Cc1cnn(-c2ncccn2)c1.
What is the InChIKey of 2-(4-ethynylpyrazol-1-yl)pyrimidine?
The InChIKey is BPSVMFWUAVECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c1-2-8-6-12-13(7-8)9-10-4-3-5-11-9/h1,3-7H.
What are the key properties of 2-(4-ethynylpyrazol-1-yl)pyrimidine?
2-(4-ethynylpyrazol-1-yl)pyrimidine has a molecular weight of 170.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylpyrazol-1-yl)pyrimidine is sourced from PubChem (CID 122241036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).